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Dergiler / Karaelmas Fen ve Mühendislik Dergisi / 2019 / Cilt: 9 - Sayı: 1

Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2yl]-N´-thiophen-2ylmethylene-Chloro-acetic Acid Hydrazide by DFT Method

N-[4-(3-metil-3-fenil-siklobutil)-tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-Asetik Asit Hidrazid’in DFT Metodu Kullanılarak Spektral ve Teorik Analizi

SİBEL DEMİR KANMAZALP
MUHARREM DİNÇER
ALAADDİN ÇUKUROVALI
İBRAHİM YILMAZ
Sayfa
77–87
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out in order explore charge delocalization on this molecule.

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Amaç & Hipotez:This study presents a combined experimental and theoretical research on an N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N´thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound.
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Temel Bulgular & Veri:The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined by depending on the density functional method and by using 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets.
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Sonuç & Katkı:Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out in order explore charge delocalization on this molecule.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri

Özet

This study presents a combined experimental and theoretical research on an N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N´thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound. The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined by depending on the density functional method and by using 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets. Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out in order explore charge delocalization on this molecule.

Abstract

Bu çalışma N-[4-(3-metil-3-fenil-siklobutil)-tiazol-2-yl]-N´-tiyofen-2ylmetilene-Khloro-asetik asit hidrazid bileşiğinin deneysel ve teorik çalışmasını gösterir. Optimize edilmiş moleküler yapı, 1H ve 13C kimyasal kayma değerleri ve titreşim frekansları DFT metodu ile birlikte 6-31G(d), 6-31G(d,p) ve 6-311G(d,p) baz setleri kullanılarak incelenmiştir. İlaveten moleküldeki yük delokalizasyonu incelemek için HOMO-LUMO analizi ve moleküler elektrostatik potansiyeli araştırılmıştır.

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Bu Makaleye Atıf Yap

KANMAZALP, S. D., DİNÇER, M., ÇUKUROVALI, A., YILMAZ, İ. (2019). Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2yl]-N´-thiophen-2ylmethylene-Chloro-acetic Acid Hydrazide by DFT Method. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 9 - Sayı: 1, 77–87. https://ajindex.com/articles/210030

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Kaynakça (7)

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